(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H24N2O3S — CID 70723018

IUPAC(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCSc1ccccc1CN1C[C@H]2C(=O)N(CC3CC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H24N2O3S/c1-25-16-5-3-2-4-14(16)9-20-10-15-17(22)21(8-13-6-7-13)12-19(15,11-20)18(23)24/h2-5,13,15H,6-12H2,1H3,(H,23,24)/t15-,19-/m0/s1
InChIKeyRLJJNCSTVJTUGY-KXBFYZLASA-N
MW360.48 g/mol
LogP2.16
Rot. Bonds6

About (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 70723018) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID70723018
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCSc1ccccc1CN1C[C@H]2C(=O)N(CC3CC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H24N2O3S/c1-25-16-5-3-2-4-14(16)9-20-10-15-17(22)21(8-13-6-7-13)12-19(15,11-20)18(23)24/h2-5,13,15H,6-12H2,1H3,(H,23,24)/t15-,19-/m0/s1
InChIKeyRLJJNCSTVJTUGY-KXBFYZLASA-N
XLogP2.16
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 70723018) is (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CSc1ccccc1CN1C[C@H]2C(=O)N(CC3CC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is RLJJNCSTVJTUGY-KXBFYZLASA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-25-16-5-3-2-4-14(16)9-20-10-15-17(22)21(8-13-6-7-13)12-19(15,11-20)18(23)24/h2-5,13,15H,6-12H2,1H3,(H,23,24)/t15-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 360.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2-methylsulfanylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 70723018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).